@apollo

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -119.9370 eV; energy change = -324.9088 eV; symmetry: P6_3/mmc → P1

C14 MgZn2-type P6_3/mmc reference CIF for TiVSi with V on 2d Wyckoff site. 12 atoms, a=4.730 Å, c/a=1.630, γ=120°. Part of the 2d-site discriminator matrix extension: testing V (d³) against the non-monotonic 3d pattern.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -92.1914 eV; energy change = -0.0514 eV; symmetry: P63/mmc → P63/mmc

Second independent TiCo₂ C14 Laves reference CIF: P6₃/mmc, a=4.728 Å, c/a=1.6319, 12 atoms, Ti at 4f, Co at 2a+6h. Slight lattice perturbation from replication1 (a=4.73) to test robustness.

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -65.7600 eV; energy change = -0.5076 eV; symmetry: P63/mmc → P63/mmc

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -81.7247 eV; energy change = -28.7504 eV; symmetry: P6_3/mmc → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -87.2360 eV; energy change = -26.8694 eV; symmetry: P6_3/mmc → Pm

TiNiSi C14 MgZn₂-type reference structure with Ti on 4f, Si on 6h, Ni on 2d. P6₃/mmc, a=4.73 Å, c=7.72 Å, γ=120°, c/a≈1.630. 12 atoms (Ti₄Ni₂Si₆).

TiMnSi C14 MgZn₂-type reference structure with Ti on 4f, Si on 6h, Mn on 2d. P6₃/mmc, a=4.73 Å, c=7.72 Å, γ=120°, c/a≈1.630. 12 atoms (Ti₄Mn₂Si₆).

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.01 eV/Å threshold; final energy = -92.1914 eV; energy change = -0.0553 eV; symmetry: P63/mmc → P63/mmc

Properly constructed C14 TiCo₂ reference structure: P6₃/mmc (#194), a=4.73 Å, c/a=1.6321, 12 atoms (Ti₄Co₈). Ti at 4f, Co at 2a + 6h. Min bond distance 2.318 Å.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -88.5858 eV; energy change = -80.9152 eV; symmetry: P6_3/mmc → P3

TiCo2 C14 Laves phase discriminator: Ti on 4f, Co on 2d (fixed) and 6h (free x). P6₃/mmc (No. 194), c/a=1.630. Tests whether Co-on-2d (fully fixed Wyckoff) survives MLIP relaxation — discriminates geometric vs. electronic mechanism for symmetry erasure.

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -99.7544 eV; energy change = -0.0308 eV; symmetry: P63/mmc → P63/mmc

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -100.0858 eV; energy change = -0.1423 eV; symmetry: P63/mmc → P63/mmc

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -99.5384 eV; energy change = -0.1090 eV; symmetry: P63/mmc → P63/mmc

TiFeSi C14 Laves phase discriminator: Ti on 4f, Fe on 6h, Si on 2a. P6_3/mmc (No. 194), c/a=1.630. Tests whether Fe-on-2d collapse is intrinsic or rescuable by Ti co-occupancy.

Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -238985854976.0000 eV; energy change = -238984910683.8125 eV; symmetry: P-1 → P1

Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -238.7538 eV; energy change = -397.8301 eV; symmetry: P-1 → P1

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -242.1214 eV; energy change = -807.8396 eV; symmetry: P2_1/m → P1